REMARK Name = BDB025922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.826 -1.189 -0.648 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.773 0.197 -0.972 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.599 0.922 -0.753 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.528 0.314 -0.183 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.462 -1.044 0.140 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.518 -1.666 0.686 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.691 -1.790 -0.095 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 1.738 1.112 0.065 0.00 0.00 -0.038 C ATOM 9 C LIG 1 2.408 1.809 -1.117 0.00 0.00 +0.058 C ATOM 10 C LIG 1 3.580 2.717 -0.654 0.00 0.00 +0.084 C ATOM 11 N LIG 1 4.300 2.011 0.389 0.00 0.00 -0.258 N ATOM 12 C LIG 1 3.478 2.090 1.580 0.00 0.00 +0.103 C ATOM 13 C LIG 1 3.085 3.569 1.585 0.00 0.00 +0.028 C ATOM 14 C LIG 1 5.207 1.020 0.112 0.00 0.00 +0.404 C ATOM 15 O LIG 1 5.656 0.817 -1.008 0.00 0.00 -0.226 OA ATOM 16 C LIG 1 3.069 3.963 0.093 0.00 0.00 +0.025 C ATOM 17 C LIG 1 2.243 1.247 1.311 0.00 0.00 -0.000 C BRANCH 14 18 ATOM 18 O LIG 1 5.529 0.313 1.223 0.00 0.00 -0.445 OA BRANCH 18 19 ATOM 19 C LIG 1 6.428 -0.821 1.150 0.00 0.00 +0.107 C ATOM 20 C LIG 1 5.845 -1.935 0.272 0.00 0.00 +0.055 C ATOM 21 C LIG 1 7.828 -0.399 0.691 0.00 0.00 +0.055 C ATOM 22 C LIG 1 6.521 -1.335 2.595 0.00 0.00 +0.055 C ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 4 8 BRANCH 1 30 ATOM 23 C LIG 1 -4.260 -5.262 -2.139 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -4.360 -3.910 -1.424 0.00 0.00 +0.071 C ATOM 25 N LIG 1 -4.924 -4.100 -0.059 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 -6.384 -4.218 -0.103 0.00 0.00 +0.105 C ATOM 27 C LIG 1 -4.517 -3.026 0.885 0.00 0.00 +0.071 C ATOM 28 C LIG 1 -3.477 -3.603 1.855 0.00 0.00 +0.026 C ATOM 29 C LIG 1 -4.022 -1.701 0.241 0.00 0.00 +0.123 C ATOM 30 N LIG 1 -3.033 -1.889 -0.848 0.00 0.00 -0.325 N ATOM 31 C LIG 1 -2.955 -3.248 -1.411 0.00 0.00 +0.123 C ENDBRANCH 1 30 BRANCH 2 32 ATOM 32 N LIG 1 -2.948 0.726 -1.548 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -3.613 -0.005 -1.798 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -3.413 1.975 -1.820 0.00 0.00 +0.250 C ATOM 35 O LIG 1 -4.469 2.126 -2.432 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.679 3.170 -1.342 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -2.696 3.620 0.046 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -1.956 4.691 0.394 0.00 0.00 +0.083 A ATOM 39 C LIG 1 -1.155 5.421 -0.621 0.00 0.00 +0.249 A ATOM 40 O LIG 1 -0.452 6.372 -0.307 0.00 0.00 -0.268 OA ATOM 41 N LIG 1 -1.266 4.964 -1.911 0.00 0.00 -0.328 N ATOM 42 H LIG 1 -0.745 5.483 -2.610 0.00 0.00 +0.168 HD ATOM 43 C LIG 1 -2.010 3.868 -2.274 0.00 0.00 +0.099 A BRANCH 37 44 ATOM 44 C LIG 1 -3.576 2.907 1.028 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -3.618 3.543 2.229 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.147 1.648 1.287 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.859 2.813 0.603 0.00 0.00 -0.166 F ENDBRANCH 37 44 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 7